N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide

C26H31N3O2 — CID 143000361

IUPACN-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
SMILESC=C/C=C\C(=C/C)CCc1nc2c(nc1NC(=O)CC(C)C)CCc1cc(O)ccc1-2
InChIInChI=1S/C26H31N3O2/c1-5-7-8-18(6-2)9-13-23-26(29-24(31)15-17(3)4)28-22-14-10-19-16-20(30)11-12-21(19)25(22)27-23/h5-8,11-12,16-17,30H,1,9-10,13-15H2,2-4H3,(H,28,29,31)/b8-7-,18-6+
InChIKeyLJHUILOQAZKWKZ-DFECTBCJSA-N
MW417.55 g/mol
LogP5.55
Rot. Bonds8

About N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide

N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide (PubChem CID 143000361) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
PubChem CID143000361
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
SMILESC=C/C=C\C(=C/C)CCc1nc2c(nc1NC(=O)CC(C)C)CCc1cc(O)ccc1-2
InChIInChI=1S/C26H31N3O2/c1-5-7-8-18(6-2)9-13-23-26(29-24(31)15-17(3)4)28-22-14-10-19-16-20(30)11-12-21(19)25(22)27-23/h5-8,11-12,16-17,30H,1,9-10,13-15H2,2-4H3,(H,28,29,31)/b8-7-,18-6+
InChIKeyLJHUILOQAZKWKZ-DFECTBCJSA-N
XLogP5.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide (CID 143000361) is N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide is C=C/C=C\C(=C/C)CCc1nc2c(nc1NC(=O)CC(C)C)CCc1cc(O)ccc1-2.
What is the InChIKey of N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The InChIKey is LJHUILOQAZKWKZ-DFECTBCJSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-7-8-18(6-2)9-13-23-26(29-24(31)15-17(3)4)28-22-14-10-19-16-20(30)11-12-21(19)25(22)27-23/h5-8,11-12,16-17,30H,1,9-10,13-15H2,2-4H3,(H,28,29,31)/b8-7-,18-6+.
What are the key properties of N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide has a molecular weight of 417.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 143000361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).